GENERAL INFO

Title: 000249717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -444.400946025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8501 -0.9016 -0.2905 2.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4488 -59.7235 -64.0449 6.1813 -0.8600 0.9894

JOB |

Energies

Energy Value Units
SCF Done: -444.400866366 Eh
Zero-point correction 0.240944 Eh
Thermal correction to Energy 0.252811 Eh
Thermal correction to Enthalpy 0.253755 Eh
Thermal correction to Gibbs Free Energy 0.202785 Eh
Sum of electronic and zero-point Energies -444.159923 Eh
Sum of electronic and thermal Energies -444.148055 Eh
Sum of electronic and thermal Enthalpies -444.147111 Eh
Sum of electronic and thermal Free Energies -444.198081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8272 0.9476 -0.2869 2.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7276 -60.2393 -63.9406 6.4369 0.6772 -1.4934

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